| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](c1ccccc1)[C@@H](C(=O)NC(C)(C)C)N(c2ccccc2)C(=O)Cc3ccc(cc3)Br |
| Molar mass | 506.15689 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.94108 |
| Number of basis functions | 572 |
| Zero Point Vibrational Energy | 0.572858 |
| InChI | InChI=1/C28H31BrN2O2/c1-20(22-11-7-5-8-12-22)26(27(33)30-28(2,3)4)31(24-13-9-6-10-14-24)25(32)19-21-15-17-23(29)18-16-21/h5-18,20,26H,19H2,1-4H3,(H,30,33)/t20-,26+/m1/s1/f/h30H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -3906.353032 |
| Input SMILES | O=C([C@@H](N(C(=O)Cc1ccc(cc1)Br)c1ccccc1)[C@@H](c1ccccc1)C)NC(C)(C)C |
| Number of orbitals | 572 |
| Number of virtual orbitals | 440 |
| Standard InChI | InChI=1S/C28H31BrN2O2/c1-20(22-11-7-5-8-12-22)26(27(33)30-28(2,3)4)31(24-13-9-6-10-14-24)25(32)19-21-15-17-23(29)18-16-21/h5-18,20,26H,19H2,1-4H3,(H,30,33)/t20-,26+/m1/s1 |
| Total Energy | -3906.323177 |
| Entropy | 3.244340D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3906.322233 |
| Standard InChI Key | InChIKey=JGZFPBYORIVCON-IBVKSMDESA-N |
| Final Isomeric SMILES | C[C@H]([C]1[CH][CH][CH][CH][CH]1)[C@H](N([C]2[CH][CH][CH][CH][CH]2)C(=O)C[C]3[CH][CH][C](Br)[CH][CH]3)C(=O)NC(C)(C)C |
| SMILES | O=C(N([C@@H]([C@@H]([C]1[CH][CH][CH][CH][CH]1)C)[C]([NH]C(C)(C)C)=O)[C]1[CH][CH][CH][CH][CH]1)C[C]1[CH][CH][C]([CH][CH]1)Br |
| Gibbs energy | -3906.418963 |
| Thermal correction to Energy | 0.602712 |
| Thermal correction to Enthalpy | 0.603657 |
| Thermal correction to Gibbs energy | 0.506927 |
